Charge transfer, polarizability and stability of Li–C60 complexes

Ab initio Hartree–Fock calculations, using the 6-31G basis set, have been performed for the Li–C60 endohedral and exohedral complexes. Atomic coordinates are generated by positioning the lithium atom along four trajectories perpendicular to the surface of the cage, leading to a total of 60 endohedral and 80 exohedral configurations. It was found that the Li atom is fully or partially ionized in the C60 cavity depending on the position. Distribution of the donated electron from the metal on the surface of C60 was computed to determine charge transfer and polarization of C60 upon metal doping. The off-center stabilized Li@C60 configuration found in this work is in agreement with previous investigations.